7JRA

HUMAN TNF-ALPHA IN COMPLEX WITH 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol

Summary for 7JRA

• Entry DOI: 10.2210/pdb7jra/pdb
• Descriptor: Tumor necrosis factor, 2-[5-(3-chloro-4-{[(1R)-1-(2-fluorophenyl)ethyl]amino}quinolin-6-yl)pyrimidin-2-yl]propan-2-ol, GLYCEROL, ... (4 entities in total)
• Functional Keywords: tumor necrosis factor alpha, tnf, asymmetric, protein-protein interaction inhibitor, inhibitor, cytokine, lymphokine
• Biological source: Homo sapiens (Human)
• Total number of polymer chains: 3
• Total formula weight: 53620.17

Authors

Sheriff, S. (deposition date: 2020-08-11, release date: 2020-12-09, Last modification date: 2023-10-18)

• Primary citation: Xiao, H.Y.,Li, N.,Duan, J.J.,Jiang, B.,Lu, Z.,Ngu, K.,Tino, J.,Kopcho, L.M.,Lu, H.,Chen, J.,Tebben, A.J.,Sheriff, S.,Chang, C.Y.,Yanchunas Jr., J.,Calambur, D.,Gao, M.,Shuster, D.J.,Susulic, V.,Xie, J.H.,Guarino, V.R.,Wu, D.R.,Gregor, K.R.,Goldstine, C.B.,Hynes Jr., J.,Macor, J.E.,Salter-Cid, L.,Burke, J.R.,Shaw, P.J.,Dhar, T.G.M.; Biologic-like In Vivo Efficacy with Small Molecule Inhibitors of TNF alpha Identified Using Scaffold Hopping and Structure-Based Drug Design Approaches.; J.Med.Chem., 63:15050-15071, 2020; PubMed: 33261314; DOI: 10.1021/acs.jmedchem.0c01732

Experimental method

X-RAY DIFFRACTION (2.1 Å)